pyrithiobac-Na_CONF3_gas

Title:	pyrithiobac-Na_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429221
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11ClN2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
pyrithiobac-Na_CONF3_gas
Cl	-2.434910	-2.385066	-2.507305
S	-0.856278	1.109111	1.342701
O	3.267304	-1.094170	-0.254666
O	3.526499	3.230500	1.441590
O	-0.471921	0.542702	-2.013777
O	-2.657334	0.966744	-1.784509
N	1.394126	-0.053835	0.524701
N	1.515233	2.149774	1.361590
C	-1.332392	-0.520485	0.836748
C	-1.669413	-0.766636	-0.490200
C	-1.395732	-1.536398	1.777965
C	-2.043468	-2.050239	-0.859730
C	-1.779831	-2.810352	1.392873
C	-2.098821	-3.074597	0.071860
C	0.881361	1.039892	1.036655
C	2.698306	-0.029948	0.286557
C	2.821547	2.153233	1.135025
C	3.492211	1.070033	0.579725
C	-1.679013	0.345728	-1.492320
C	2.428809	-2.187000	-0.603038
C	2.844554	4.338804	2.006288
H	-1.139130	-1.324707	2.806519
H	-1.830216	-3.605741	2.123921
H	-2.396078	-4.066900	-0.237455
H	4.554388	1.085045	0.388652
H	1.654282	-1.891109	-1.311762
H	1.944425	-2.621713	0.272274
H	3.084041	-2.924069	-1.060998
H	3.603584	5.100953	2.163188
H	2.379744	4.085844	2.959668
H	2.073004	4.723821	1.338988
H	-0.526048	1.275540	-2.642643

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.726221
S2	C15	1.765742
S2	C9	1.771512
O3	C16	1.322592
O3	C20	1.420815
O4	C21	1.418545
O4	C17	1.323421
O5	C19	1.329582
O5	H32	0.967189
O6	C19	1.195051
N7	C16	1.325960
N7	C15	1.311969
N8	C17	1.325820
N8	C15	1.318793
C9	C10	1.391030
C9	C11	1.386355
C10	C19	1.497228
C10	C12	1.387122
C11	C13	1.385203
C11	H22	1.081009
C12	C14	1.385725
C13	H23	1.081487
C13	C14	1.384433
C14	H24	1.081066
C16	C18	1.387873
C17	C18	1.389774
C18	H25	1.079330
C20	H28	1.087349
C20	H26	1.090749
C20	H27	1.090768
C21	H29	1.087021
C21	H30	1.090399
C21	H31	1.090329

Total SCF energy

	Value	Units
Total Energy	-1770.91924916	Eh
Nuclear Repulsion	1991.72258797	Eh
Electronic Energy	-3762.64183713	Eh
One Electron Energy	-6391.10974455	Eh
Two Electron Energy	2628.46790742	Eh
Potential Energy	-3536.97864993	Eh
Kinetic Energy	1766.05940078	Eh
Virial Ratio	2.00275180
Dispersion correction	-0.016732604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.91079	-14.01732	0.89347
y	3.35373	-3.98593	-0.63220
z	9.29571	-8.88782	0.40789
μ [Debye]			2.96894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.91924916	Eh
Final Single Point Energy	-1770.93598176
Nuclear Repulsion	1991.72258797	Eh
Dispersion correction	-0.016732604	Eh

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